1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione

C19H18O6 — CID 42607646

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione
SMILESCOc1ccc(C(=O)C(C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C19H18O6/c1-11(18(20)12-4-7-15-17(8-12)25-10-24-15)19(21)14-6-5-13(22-2)9-16(14)23-3/h4-9,11H,10H2,1-3H3
InChIKeyYDGCLJLINDCFAM-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.13
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione

1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione (PubChem CID 42607646) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione
PubChem CID42607646
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione
SMILESCOc1ccc(C(=O)C(C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C19H18O6/c1-11(18(20)12-4-7-15-17(8-12)25-10-24-15)19(21)14-6-5-13(22-2)9-16(14)23-3/h4-9,11H,10H2,1-3H3
InChIKeyYDGCLJLINDCFAM-UHFFFAOYSA-N
XLogP3.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 42607652
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione
CID 91137834
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-[1-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3561001
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
CID 132988636
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959643

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione (CID 42607646) is 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione is COc1ccc(C(=O)C(C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione?
The InChIKey is YDGCLJLINDCFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-11(18(20)12-4-7-15-17(8-12)25-10-24-15)19(21)14-6-5-13(22-2)9-16(14)23-3/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione?
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione has a molecular weight of 342.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione is sourced from PubChem (CID 42607646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).